3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C42H41F2N9O4 — CID 177197790

About 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177197790) has the molecular formula C42H41F2N9O4 and a molecular weight of 773.85 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177197790
• Molecular Formula: C42H41F2N9O4
• Molecular Weight: 773.85 g/mol
• Exact Mass: 773.32
• IUPAC Name: 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)C6)CC5)c(F)c4)nc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C42H41F2N9O4/c1-24-33(21-46-41-39(24)45-10-15-57-41)25-2-3-27-20-47-42(49-36(27)16-25)48-28-5-4-26(34(43)18-28)17-38(55)52-13-11-51(12-14-52)30-22-53(23-30)29-6-7-31(35(44)19-29)32-8-9-37(54)50-40(32)56/h2-7,16,18-21,30,32,45H,8-15,17,22-23H2,1H3,(H,47,48,49)(H,50,54,56)
• InChIKey: UHZHPMANVWLKJO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177197790) is 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)C6)CC5)c(F)c4)nc3c2)cnc2c1NCCO2.

What is the InChIKey of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is UHZHPMANVWLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N9O4/c1-24-33(21-46-41-39(24)45-10-15-57-41)25-2-3-27-20-47-42(49-36(27)16-25)48-28-5-4-26(34(43)18-28)17-38(55)52-13-11-51(12-14-52)30-22-53(23-30)29-6-7-31(35(44)19-29)32-8-9-37(54)50-40(32)56/h2-7,16,18-21,30,32,45H,8-15,17,22-23H2,1H3,(H,47,48,49)(H,50,54,56).

What are the key properties of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 773.85 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).